Dear Dr Giuseppe Mattioli:
Could you tell me the details on using the 1s level of a He atom to align the potential. My system is 64 atoms CdS supercell. Need we replace the Cd with He at the corner?How to get the 1S level of He in the output file? Thanks a lot! Regdards Jianchun Department of physics Soochow university China.215006 From: [email protected] To: pw_forum at pwscf.org Date: Thu, 29 Apr 2010 18:57:26 +0800 Subject: Re: [Pw_forum] the potential of core electron Dear Dr Giuseppe Mattioli: Many thanks! I'll try the method. Rgds Jianchun > To: pw_forum at pwscf.org > From: giuseppe.mattioli at mlib.ism.cnr.it > Date: Thu, 29 Apr 2010 13:17:38 +0200 > Subject: Re: [Pw_forum] the potential of core electron > > Dear Jianchun > You cannot get the core levels in pseudopotential calculations. At least, you > cannot get such levels in a straightforward way. And you don't need! If your > host matrix is not close packed, try to use the 1s level of a He atom to > align the potential. The results can be often quite good... > > Giuseppe > > On Wednesday 28 April 2010 03:29:25 wujianchun wrote: > > Dear All, > > > > > > In order to align the potential between the defect supercell and perfect > > supercell. > > > > > > > > I want to know the potential of core electrons(core-level). > > > > Could you tell me whether the PWSCF can provide the value of the potential > > of core electrons? > > > > > > Who knows how to get the core level of each atom after the scf calculation? > > > > > > Thanks in advance! > > > > Rgds > > Jianchun > > Department of physics > > Soochow university China.215006 > > > > _________________________________________________________________ > > MSN????????????????25???????????2010????????? > > http://kaba.msn.com.cn/?k=1 > > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00016 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ????????,???????????-??,????????! ????? _________________________________________________________________ SkyDrive????????????????????????! http://www.windowslive.cn/campaigns/e-magazine/ngmchina/?a=c -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100430/ca976c4a/attachment.htm
